初学者，在准备受体和配体时出的错，，
Traceback (most recent call last):File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autogpfCommands.py", line 3904, in doit
ad4_typer.setAutoDockElements(mol)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\atomTypeTools.py", line 370, in setAutoDockElements
ah.assignHybridization(mol.allAtoms)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 127, in assignHybridization
a.babel_atomic_number = self.get_atomic_number(a.babel_type)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 103, in get_atomic_number
(name,_name) )
ValueError: Could not find atomic number for A A
adding gasteiger charges toN83
ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\Pmv\editCommands.py", line 2593, in doit
babel.assignHybridization(mol.allAtoms)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 127, in assignHybridization
a.babel_atomic_number = self.get_atomic_number(a.babel_type)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 103, in get_atomic_number
(name,_name) )
ValueError: Could not find atomic number for A A
The following nonpolar hydrogens had more than one bond
N83:D:ASP457:HB2-2 bonds
N83:H:ASP457:HB2-2 bonds
charges on carbons unchanged
ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\Pmv\editCommands.py", line 3579, in doit
chs = Numeric.sum(item.atoms.charge)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\molecule.py", line 136, in __getattr__
res.append(a._charges)
KeyError: None
ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autogpfCommands.py", line 4334, in doit
errCharge, resList = checkMolCharges(mol, self.vf)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 204, in checkMolCharges
totalCharge,resList = vf.checkResCharges(mol, topCommand=0)
ValueError: too many values to unpack
你得详细说明做到哪一步报的错误。
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